N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

C24H45N5O2 — CID 118685702

IUPACN-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(C(=O)N(CCCOC)CCC(C)C)CC1
InChIInChI=1S/C24H45N5O2/c1-19(2)11-14-29(13-6-16-31-5)24(30)21-9-7-20(8-10-21)23-22(17-26-27-23)18-28(4)15-12-25-3/h17,19-21,25H,6-16,18H2,1-5H3,(H,26,27)
InChIKeyQDHATTBEFVMLGS-UHFFFAOYSA-N
MW435.66 g/mol
LogP3.25
Rot. Bonds14

About N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide

N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (PubChem CID 118685702) has the molecular formula C24H45N5O2 and a molecular weight of 435.66 g/mol. Its IUPAC name is N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
PubChem CID118685702
Molecular FormulaC24H45N5O2
Molecular Weight435.66 g/mol
Exact Mass435.36
IUPAC NameN-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide
SMILESCNCCN(C)Cc1cn[nH]c1C1CCC(C(=O)N(CCCOC)CCC(C)C)CC1
InChIInChI=1S/C24H45N5O2/c1-19(2)11-14-29(13-6-16-31-5)24(30)21-9-7-20(8-10-21)23-22(17-26-27-23)18-28(4)15-12-25-3/h17,19-21,25H,6-16,18H2,1-5H3,(H,26,27)
InChIKeyQDHATTBEFVMLGS-UHFFFAOYSA-N
XLogP3.25
TPSA73.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.66
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The IUPAC name of N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide (CID 118685702) is N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The canonical SMILES for N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is CNCCN(C)Cc1cn[nH]c1C1CCC(C(=O)N(CCCOC)CCC(C)C)CC1.
What is the InChIKey of N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
The InChIKey is QDHATTBEFVMLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H45N5O2/c1-19(2)11-14-29(13-6-16-31-5)24(30)21-9-7-20(8-10-21)23-22(17-26-27-23)18-28(4)15-12-25-3/h17,19-21,25H,6-16,18H2,1-5H3,(H,26,27).
What are the key properties of N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide?
N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide has a molecular weight of 435.66 g/mol, XLogP of 3.25, 14 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methoxypropyl)-N-(3-methylbutyl)-4-[4-[[methyl-[2-(methylamino)ethyl]amino]methyl]-1H-pyrazol-5-yl]cyclohexane-1-carboxamide is sourced from PubChem (CID 118685702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).